4-(bromomethyl)-1-cyclopentyloxy-2-methoxybenzene;4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]pyrrolidin-2-one;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one

C58H75BrN2O10 — CID 162092227

IUPAC4-(bromomethyl)-1-cyclopentyloxy-2-methoxybenzene;4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]pyrrolidin-2-one;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cc(CBr)ccc1OC1CCCC1.COc1cc(CN2CC(c3ccc(OC)c(OC4CCCC4)c3)CC2=O)ccc1OC1CCCC1.COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
InChIInChI=1S/C29H37NO5.C16H21NO3.C13H17BrO2/c1-32-25-14-12-21(16-28(25)35-24-9-5-6-10-24)22-17-29(31)30(19-22)18-20-11-13-26(27(15-20)33-2)34-23-7-3-4-8-23;1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13;1-15-13-8-10(9-14)6-7-12(13)16-11-4-2-3-5-11/h11-16,22-24H,3-10,17-19H2,1-2H3;6-8,12-13H,2-5,9-10H2,1H3,(H,17,18);6-8,11H,2-5,9H2,1H3
InChIKeyZDTQYNMBIQQASC-UHFFFAOYSA-N
MW1040.15 g/mol
LogP12.39
Rot. Bonds17

About 4-(bromomethyl)-1-cyclopentyloxy-2-methoxybenzene;4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]pyrrolidin-2-one;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one

4-(bromomethyl)-1-cyclopentyloxy-2-methoxybenzene;4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]pyrrolidin-2-one;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 162092227) has the molecular formula C58H75BrN2O10 and a molecular weight of 1040.15 g/mol. Its IUPAC name is 4-(bromomethyl)-1-cyclopentyloxy-2-methoxybenzene;4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]pyrrolidin-2-one;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-cyclopentyloxy-2-methoxybenzene;4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]pyrrolidin-2-one;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one
PubChem CID162092227
Molecular FormulaC58H75BrN2O10
Molecular Weight1040.15 g/mol
Exact Mass1038.46
IUPAC Name4-(bromomethyl)-1-cyclopentyloxy-2-methoxybenzene;4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]pyrrolidin-2-one;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cc(CBr)ccc1OC1CCCC1.COc1cc(CN2CC(c3ccc(OC)c(OC4CCCC4)c3)CC2=O)ccc1OC1CCCC1.COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
InChIInChI=1S/C29H37NO5.C16H21NO3.C13H17BrO2/c1-32-25-14-12-21(16-28(25)35-24-9-5-6-10-24)22-17-29(31)30(19-22)18-20-11-13-26(27(15-20)33-2)34-23-7-3-4-8-23;1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13;1-15-13-8-10(9-14)6-7-12(13)16-11-4-2-3-5-11/h11-16,22-24H,3-10,17-19H2,1-2H3;6-8,12-13H,2-5,9-10H2,1H3,(H,17,18);6-8,11H,2-5,9H2,1H3
InChIKeyZDTQYNMBIQQASC-UHFFFAOYSA-N
XLogP12.39
TPSA123.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.15
LogP ≤ 512.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-cyclopentyloxy-2-methoxybenzene;4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]pyrrolidin-2-one;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-cyclopentyloxy-2-methoxybenzene;4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]pyrrolidin-2-one;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one (CID 162092227) is 4-(bromomethyl)-1-cyclopentyloxy-2-methoxybenzene;4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]pyrrolidin-2-one;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-cyclopentyloxy-2-methoxybenzene;4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]pyrrolidin-2-one;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-cyclopentyloxy-2-methoxybenzene;4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]pyrrolidin-2-one;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one is COc1cc(CBr)ccc1OC1CCCC1.COc1cc(CN2CC(c3ccc(OC)c(OC4CCCC4)c3)CC2=O)ccc1OC1CCCC1.COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1.
What is the InChIKey of 4-(bromomethyl)-1-cyclopentyloxy-2-methoxybenzene;4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]pyrrolidin-2-one;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is ZDTQYNMBIQQASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO5.C16H21NO3.C13H17BrO2/c1-32-25-14-12-21(16-28(25)35-24-9-5-6-10-24)22-17-29(31)30(19-22)18-20-11-13-26(27(15-20)33-2)34-23-7-3-4-8-23;1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13;1-15-13-8-10(9-14)6-7-12(13)16-11-4-2-3-5-11/h11-16,22-24H,3-10,17-19H2,1-2H3;6-8,12-13H,2-5,9-10H2,1H3,(H,17,18);6-8,11H,2-5,9H2,1H3.
What are the key properties of 4-(bromomethyl)-1-cyclopentyloxy-2-methoxybenzene;4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]pyrrolidin-2-one;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one?
4-(bromomethyl)-1-cyclopentyloxy-2-methoxybenzene;4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]pyrrolidin-2-one;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 1040.15 g/mol, XLogP of 12.39, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-cyclopentyloxy-2-methoxybenzene;4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]pyrrolidin-2-one;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 162092227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).